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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlNiO3 by Materials Project

TlNiO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form distorted corner-sharing NiO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.92–2.02 Å. Tl3+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.31–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni3+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni3+ and two equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlNiO3 by Materials Project

TlNiO3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is three shorter (1.95 Å) and three longer (1.97 Å) Ni–O bond length. Tl3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.20 Å) and three longer (2.52 Å) Tl–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Ni3+ and two equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlNiO3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlNiO3 by Materials Project

TlNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Ni–O bond distances ranging from 2.02–2.06 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Ni–O bond distances ranging from 1.94–1.98 Å. Tl3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three equivalent Tl3+ atoms. In the third O2- site, O2- is bonded to two Ni3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OTl2Ni2 tetrahedra.

36 MATERIALS SCIENCE↗